2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

C16H16N4O5S — CID 69449450

IUPAC2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)Nc1sc2c(c1C(N)=O)CCOC2
InChIInChI=1S/C16H16N4O5S/c1-8-2-3-9(20(23)24)6-11(8)18-16(22)19-15-13(14(17)21)10-4-5-25-7-12(10)26-15/h2-3,6H,4-5,7H2,1H3,(H2,17,21)(H2,18,19,22)
InChIKeyVZNJJUWHGLAOCX-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.78
Rot. Bonds4

About 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (PubChem CID 69449450) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.

Molecular Properties

Compound Name2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
PubChem CID69449450
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)Nc1sc2c(c1C(N)=O)CCOC2
InChIInChI=1S/C16H16N4O5S/c1-8-2-3-9(20(23)24)6-11(8)18-16(22)19-15-13(14(17)21)10-4-5-25-7-12(10)26-15/h2-3,6H,4-5,7H2,1H3,(H2,17,21)(H2,18,19,22)
InChIKeyVZNJJUWHGLAOCX-UHFFFAOYSA-N
XLogP2.78
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethylphenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450304
2-(hydrazinecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450407
2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450288
2-[(5-methylfuran-2-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69448827
2-[(3-fluorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69448121
2-[(3-iodophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69445676
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
2-(dimethylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69448613
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
2-(2-thiophen-2-ylethylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69453010

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The IUPAC name of 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (CID 69449450) is 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.
What is the SMILES notation for 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The canonical SMILES for 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1sc2c(c1C(N)=O)CCOC2.
What is the InChIKey of 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The InChIKey is VZNJJUWHGLAOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-8-2-3-9(20(23)24)6-11(8)18-16(22)19-15-13(14(17)21)10-4-5-25-7-12(10)26-15/h2-3,6H,4-5,7H2,1H3,(H2,17,21)(H2,18,19,22).
What are the key properties of 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide has a molecular weight of 376.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is sourced from PubChem (CID 69449450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).